6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C25H26N4O2 — CID 4903980

IUPAC6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1ccc2nc3c(cc(C(=O)N4CCCCC4C)n3Cc3ccccc3)c(=O)n2c1
InChIInChI=1S/C25H26N4O2/c1-17-11-12-22-26-23-20(24(30)29(22)15-17)14-21(25(31)27-13-7-6-8-18(27)2)28(23)16-19-9-4-3-5-10-19/h3-5,9-12,14-15,18H,6-8,13,16H2,1-2H3
InChIKeyUVFBQFJRTUPFHQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.02
Rot. Bonds3

About 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 4903980) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID4903980
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCc1ccc2nc3c(cc(C(=O)N4CCCCC4C)n3Cc3ccccc3)c(=O)n2c1
InChIInChI=1S/C25H26N4O2/c1-17-11-12-22-26-23-20(24(30)29(22)15-17)14-21(25(31)27-13-7-6-8-18(27)2)28(23)16-19-9-4-3-5-10-19/h3-5,9-12,14-15,18H,6-8,13,16H2,1-2H3
InChIKeyUVFBQFJRTUPFHQ-UHFFFAOYSA-N
XLogP4.02
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

6-benzyl-5-(2-ethylpiperidine-1-carbonyl)-12-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4907722
6-benzyl-12-methyl-5-(pyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4903860
6-benzyl-N,N,12-trimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4911231
6-benzyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7623123
6-benzyl-N-(4-butoxyphenyl)-12-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818893
ethyl 7-benzyl-6-imino-13-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 989075
7-benzyl-6-imino-13-methyl-5-methylsulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 139582404
N-benzhydryl-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84819004
5-(2,3-dihydroindole-1-carbonyl)-6,12-dimethyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 84818962
2-benzyl-6-(2-methylpiperidine-1-carbonyl)pyridazin-3-one
CID 51145418
6-imino-13-methyl-2-oxo-N-(2-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364796
6-benzyl-N-(2-chlorophenyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4903851

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 4903980) is 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is Cc1ccc2nc3c(cc(C(=O)N4CCCCC4C)n3Cc3ccccc3)c(=O)n2c1.
What is the InChIKey of 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is UVFBQFJRTUPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-11-12-22-26-23-20(24(30)29(22)15-17)14-21(25(31)27-13-7-6-8-18(27)2)28(23)16-19-9-4-3-5-10-19/h3-5,9-12,14-15,18H,6-8,13,16H2,1-2H3.
What are the key properties of 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 414.51 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-12-methyl-5-(2-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 4903980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).